ethyl 2-bromo-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]propanoate

C24H22BrNO4 — CID 10671958

IUPACethyl 2-bromo-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]propanoate
SMILESCCOC(=O)C(Br)Cc1ccc2oc(Cc3nc(-c4ccccc4)oc3C)cc2c1
InChIInChI=1S/C24H22BrNO4/c1-3-28-24(27)20(25)12-16-9-10-22-18(11-16)13-19(30-22)14-21-15(2)29-23(26-21)17-7-5-4-6-8-17/h4-11,13,20H,3,12,14H2,1-2H3
InChIKeyJMXVLWNUBFTHDB-UHFFFAOYSA-N
MW468.35 g/mol
LogP5.86
Rot. Bonds7

About ethyl 2-bromo-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]propanoate

ethyl 2-bromo-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]propanoate (PubChem CID 10671958) has the molecular formula C24H22BrNO4 and a molecular weight of 468.35 g/mol. Its IUPAC name is ethyl 2-bromo-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-bromo-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]propanoate
PubChem CID10671958
Molecular FormulaC24H22BrNO4
Molecular Weight468.35 g/mol
Exact Mass467.07
IUPAC Nameethyl 2-bromo-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]propanoate
SMILESCCOC(=O)C(Br)Cc1ccc2oc(Cc3nc(-c4ccccc4)oc3C)cc2c1
InChIInChI=1S/C24H22BrNO4/c1-3-28-24(27)20(25)12-16-9-10-22-18(11-16)13-19(30-22)14-21-15(2)29-23(26-21)17-7-5-4-6-8-17/h4-11,13,20H,3,12,14H2,1-2H3
InChIKeyJMXVLWNUBFTHDB-UHFFFAOYSA-N
XLogP5.86
TPSA65.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.35
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-2-methylsulfanylpropanoate
CID 10550862
4-[[5-[2,2-bis(prop-2-enoxy)ethyl]-1-benzofuran-2-yl]methyl]-5-methyl-2-phenyl-1,3-oxazole
CID 10836339
2-(3-hydroxypropoxy)-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]propanoic acid
CID 10836630
ethyl (Z)-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]but-2-enoate
CID 67619983
2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1-benzofuran-5-yl]propanoic acid
CID 160623624
[(E)-4-(carbamoylamino)-2-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]but-2-enyl] methyl carbonate
CID 67635245
[[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-6-yl]-phenylmethyl] propanoate
CID 57207829
2-bromo-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-1,2-benzoxazol-6-yl]propanoic acid
CID 10950518
3-ethoxy-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoic acid
CID 10788402
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde
CID 10758885
ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 74368608
ethyl (2S)-2-(ethylamino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate;hydrochloride
CID 139706678

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]propanoate?
The IUPAC name of ethyl 2-bromo-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]propanoate (CID 10671958) is ethyl 2-bromo-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]propanoate.
What is the SMILES notation for ethyl 2-bromo-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]propanoate?
The canonical SMILES for ethyl 2-bromo-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]propanoate is CCOC(=O)C(Br)Cc1ccc2oc(Cc3nc(-c4ccccc4)oc3C)cc2c1.
What is the InChIKey of ethyl 2-bromo-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]propanoate?
The InChIKey is JMXVLWNUBFTHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO4/c1-3-28-24(27)20(25)12-16-9-10-22-18(11-16)13-19(30-22)14-21-15(2)29-23(26-21)17-7-5-4-6-8-17/h4-11,13,20H,3,12,14H2,1-2H3.
What are the key properties of ethyl 2-bromo-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]propanoate?
ethyl 2-bromo-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]propanoate has a molecular weight of 468.35 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]propanoate is sourced from PubChem (CID 10671958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).